N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide

• ChemBase编号: 712819
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N(CCc1c[nH]c2c1cccc2)C1CCCCC1)C1COCC1
• Canonical SMILES: O=C(N(C1CCCCC1)CCc1c[nH]c2c1cccc2)C1COCC1
• InChI: InChI=1S/C21H28N2O2/c24-21(17-11-13-25-15-17)23(18-6-2-1-3-7-18)12-10-16-14-22-20-9-5-4-8-19(16)20/h4-5,8-9,14,17-18,22H,1-3,6-7,10-13,15H2
• InChIKey: AQTWTXJLWUZYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(1H-indol-3-yl)ethyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.15535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4605749
• LogD (pH = 7.4): 3.4605753
• Log P: 3.4605753
• 摩尔折射率: 99.7233 cm^3
• 极化性: 39.931927 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.42
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5